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Information card for entry 2009058
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| Coordinates | 2009058.cif |
|---|---|
| Structure factors | 2009058.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-methyl-(3R)-hydroxymethyl-cyclohexene-(4S)-carbolactone-(5S)-carboxylic acid |
|---|---|
| Formula | C10 H12 O4 |
| Calculated formula | C10 H12 O4 |
| Title of publication | The Diels‒Alder adduct (3a<i>S</i>,7a<i>R</i>,4<i>S</i>)-1,3,3a,-4,5,7a-hexahydro-7-methyl-3-oxoisobenzofuran-4-carboxylic acid |
| Authors of publication | Brewster, Matthew A.; Carducci, Michael D.; Rainier, Jon D. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 10 |
| Pages of publication | IUC9900126 |
| a | 11.986 ± 0.0017 Å |
| b | 7.035 ± 0.0011 Å |
| c | 11.1186 ± 0.0017 Å |
| α | 90° |
| β | 97.727 ± 0.003° |
| γ | 90° |
| Cell volume | 929 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.108 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for all reflections included in the refinement | 0.117 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.852 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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